71721514
  -OEChem-04192423303D

 21 20  0     1  0  0  0  0  0999 V2000
    2.3092   -0.4325    0.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2398    1.0107   -0.9313 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -0.6342    0.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2313    1.0763    0.1393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2370   -0.3536   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9054    0.7053    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0363   -1.6513   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.0717   -0.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5557    0.2077    0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.0540   -1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809    1.6056    0.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932    0.3330    1.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1881   -2.0944    0.6321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0178   -1.4870   -0.8139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -2.3891   -0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -1.3611    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1593    1.4551   -0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054    1.8248    0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3390   -0.2915    0.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    1.2608    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.1110   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71721514

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
7
15
3
11
4
9
16
5
10
13
12
8
6
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
16 0.37
17 0.36
18 0.36
2 -0.57
3 -0.73
4 -0.99
5 0.3
6 0.27
8 0.78
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0446622A00000001

> <PUBCHEM_MMFF94_ENERGY>
5.5268

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16917065542532304240
12932741 1 17060345144936832142
12932764 1 17822282479565209980
14325111 11 18341893008866425818
14390081 3 17846495915678304761
21040471 1 18272098136764979399
21293036 1 13038894539074223048
23402539 116 17703217434893334549
29004967 10 16298103172984598896
3248919 1 17895193354703307666
5084963 1 17896309384421830751

> <PUBCHEM_SHAPE_MULTIPOLES>
163.52
5.14
1.26
0.76
2.25
0.26
0.06
-0.82
-0.48
-1.12
0.08
0.09
-0.08
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.786

> <PUBCHEM_SHAPE_VOLUME>
104.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$